Changeset 8501eb for molecuilder/src/molecule.cpp
- Timestamp:
- Feb 3, 2010, 4:42:06 PM (16 years ago)
- Children:
- b9f422
- Parents:
- bc1fbf
- File:
-
- 1 edited
-
molecuilder/src/molecule.cpp (modified) (11 diffs)
Legend:
- Unmodified
- Added
- Removed
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molecuilder/src/molecule.cpp
rbc1fbf r8501eb 71 71 72 72 void molecule::setName(const std::string _name){ 73 START_OBSERVER;73 OBSERVE; 74 74 strncpy(name,_name.c_str(),MAXSTRINGSIZE); 75 FINISH_OBSERVER;76 75 } 77 76 … … 104 103 { 105 104 bool retval = false; 106 START_OBSERVER;105 OBSERVE; 107 106 if (pointer != NULL) { 108 107 pointer->sort = &pointer->nr; … … 123 122 retval = add(pointer, end); 124 123 } 125 FINISH_OBSERVER;126 124 return retval; 127 125 }; … … 135 133 { 136 134 atom *retval = NULL; 137 START_OBSERVER;135 OBSERVE; 138 136 if (pointer != NULL) { 139 137 atom *walker = new atom(pointer); … … 147 145 retval=walker; 148 146 } 149 FINISH_OBSERVER;150 147 return retval; 151 148 }; … … 188 185 { 189 186 bool AllWentWell = true; // flag gathering the boolean return value of molecule::AddAtom and other functions, as return value on exit 190 START_OBSERVER;187 OBSERVE; 191 188 double bondlength; // bond length of the bond to be replaced/cut 192 189 double bondangle; // bond angle of the bond to be replaced/cut … … 235 232 if (BondRescale == -1) { 236 233 eLog() << Verbose(1) << "There is no typical hydrogen bond distance in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl; 237 RETURN_OBSERVER(false);234 return false; 238 235 BondRescale = bondlength; 239 236 } else { … … 315 312 if (bondangle == -1) { 316 313 eLog() << Verbose(1) << "There is no typical hydrogen bond angle in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl; 317 RETURN_OBSERVER(false);314 return false; 318 315 bondangle = 0; 319 316 } … … 442 439 Free(&matrix); 443 440 444 FINISH_OBSERVER;445 441 // Log() << Verbose(3) << "End of AddHydrogenReplacementAtom." << endl; 446 442 return AllWentWell; … … 468 464 return false; 469 465 470 START_OBSERVER;466 OBSERVE; 471 467 getline(xyzfile,line,'\n'); // Read numer of atoms in file 472 468 input = new istringstream(line); … … 509 505 xyzfile.close(); 510 506 delete(input); 511 FINISH_OBSERVER;512 507 return true; 513 508 };
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